Mass distribution descriptors in modelling of sorption properties

  • Akyl Salamatovitch Tulegenov al-Farabi Kazakh National University, Almaty, Kazakhstan
  • Bagdaulet Kenzhalievich Kenzhaliev Kazakh-British Technical University, Almaty, Kazakhstan
  • Zhansaya Qyzyrbek-qyzy Seilkhanova al-Farabi Kazakh National University, Almaty, Kazakhstan
  • Madina Muratbekovna Sartayeva al-Farabi Kazakh National University, Almaty, Kazakhstan
DOI: https://doi.org/10.15328/cb968
Keywords: mass distribution descriptor, node, QSPR, modelling, sorption, correlation, rms

Abstract

The objective of present work is to construct structure-property models for the prediction of applied thermochemical properties of polyatomic molecules based on the mass distribution descriptors. The performance of the model was assessed based on the values of coefficients of determination and root mean square deviations. The results were compared with existing literature values, and it was observed that the mass distribution descriptors not relying on quantum-chemical information exhibit a similar performance compared to quantum-chemical QSPR models and can at least form the reliable foundation for the construction of the quantitative structure-property models. Conclusions were made about the possible applicability of the model.

 

References

1 Tager AA (1968) Physical chemistry of polymers. MIR Publishers, Moscow, USSR. (In Russian)

2 Tulegenov AS, Abramova GV, Avchukir Kh, Nauryzbaev MK, Imanbekov KI (2012) Chem Bull Kazakh Univ 2:164-170. Crossref

3 Baskin II, Palyulin VA, Zefirov NS (2001) Moscow University Chemistry Bulletin 42:387.

4 Tulegenov AS, Kenzhaliev BK, Berkinbayeva AN, Khusainov II (2015) Chem Bull Kazakh Univ 2:54-60. Crossref

5 Katritzky AR, Tamm K, Kuanar M, Fara DC (2004) J Chem Inf Model 44:136-142. Crossref

6 Pankow J (1991) J Chromatogr 547:488-493. Crossref
Published
2018-03-31
How to Cite
Tulegenov, A., Kenzhaliev, B., Seilkhanova, Z., & Sartayeva, M. (2018). Mass distribution descriptors in modelling of sorption properties. Chemical Bulletin of Kazakh National University, 88(1), 16-23. https://doi.org/https://doi.org/10.15328/cb968
Issue
Vol 88 No 1 (2018): Chemical Bulletin of Kazakh National University
Section
Physical Chemistry and Electrochemistry
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